Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (12): 1065-1071.doi: 10.3866/PKU.WHXB19971203

• ARTICLE • Previous Articles     Next Articles

Structure and Bonding Properties of B2Be2 Cluster

Xu Xiao-Hong,Wu Hai-Shun,Zhang Cong-Jie,Zhou Wei-Liang   

  1. Department of Chemistry,Shangxi Normal University,Linfen 041004|Department of Chemistry,East Normal University,Shanghai 200062
  • Received:1997-03-11 Revised:1997-04-28 Published:1997-12-15
  • Contact: Wu Hai-Shun

Abstract:

By using ab initio method, we have optimized 27 geometric configurations of the 10 valence-electron diberyllium diboride(B2Be2). A singlet tetranhedral like structure h is the most stable one at HF and QCISD(T)/6-311G** level. The stability order of 9 isomers is h>i>g>e>f>c>a>d>b. Further, by means of bond number parameter(BNP), Walsh diagram, energy gap and bond charges, we also revealed bonding properties.

Key words: Beryllium Borides, Structure, Bonding properties, Ab initio